2-(hex-1-yn-3-ylamino)butanoic acid

C10H17NO2 — CID 106227356

IUPAC2-(hex-1-yn-3-ylamino)butanoic acid
SMILESC#CC(CCC)NC(CC)C(=O)O
InChIInChI=1S/C10H17NO2/c1-4-7-8(5-2)11-9(6-3)10(12)13/h2,8-9,11H,4,6-7H2,1,3H3,(H,12,13)
InChIKeyZCBUVOHJFLINCY-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.24
Rot. Bonds6

About 2-(hex-1-yn-3-ylamino)butanoic acid

2-(hex-1-yn-3-ylamino)butanoic acid (PubChem CID 106227356) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-(hex-1-yn-3-ylamino)butanoic acid.

Molecular Properties

Compound Name2-(hex-1-yn-3-ylamino)butanoic acid
PubChem CID106227356
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name2-(hex-1-yn-3-ylamino)butanoic acid
SMILESC#CC(CCC)NC(CC)C(=O)O
InChIInChI=1S/C10H17NO2/c1-4-7-8(5-2)11-9(6-3)10(12)13/h2,8-9,11H,4,6-7H2,1,3H3,(H,12,13)
InChIKeyZCBUVOHJFLINCY-UHFFFAOYSA-N
XLogP1.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232541
methyl 3-amino-2-(hex-1-yn-3-ylamino)propanoate
CID 106228592
2-(hex-1-yn-3-ylamino)-2-phenylacetic acid
CID 106231897
ethyl 2-(pent-1-yn-3-ylamino)butanoate
CID 106229183
2-(hex-1-yn-3-ylamino)-2-oxoacetic acid
CID 106232888
2-(octan-4-ylamino)butanoic acid
CID 106019964
N-pentan-2-ylhex-1-yn-3-amine
CID 106226440
N-but-3-yn-2-ylhex-1-yn-3-amine
CID 106229924
2-N-hex-1-yn-3-ylbutane-1,2-diamine
CID 106228269
N-tert-butyl-2-(hex-1-yn-3-ylamino)propanamide
CID 103520500
4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232166
methyl 2-(pent-1-yn-3-ylamino)hexanoate
CID 103577889

Frequently Asked Questions

What is the IUPAC name of 2-(hex-1-yn-3-ylamino)butanoic acid?
The IUPAC name of 2-(hex-1-yn-3-ylamino)butanoic acid (CID 106227356) is 2-(hex-1-yn-3-ylamino)butanoic acid.
What is the SMILES notation for 2-(hex-1-yn-3-ylamino)butanoic acid?
The canonical SMILES for 2-(hex-1-yn-3-ylamino)butanoic acid is C#CC(CCC)NC(CC)C(=O)O.
What is the InChIKey of 2-(hex-1-yn-3-ylamino)butanoic acid?
The InChIKey is ZCBUVOHJFLINCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-7-8(5-2)11-9(6-3)10(12)13/h2,8-9,11H,4,6-7H2,1,3H3,(H,12,13).
What are the key properties of 2-(hex-1-yn-3-ylamino)butanoic acid?
2-(hex-1-yn-3-ylamino)butanoic acid has a molecular weight of 183.25 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-1-yn-3-ylamino)butanoic acid is sourced from PubChem (CID 106227356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).